2-(3-methylimidazol-3-ium-1-yl)ethanol

C6H11N2O+ — CID 11184839

IUPAC2-(3-methylimidazol-3-ium-1-yl)ethanol
SMILESC[n+]1ccn(CCO)c1
InChIInChI=1S/C6H11N2O/c1-7-2-3-8(6-7)4-5-9/h2-3,6,9H,4-5H2,1H3/q+1
InChIKeyZGZLRWJZGFRHHQ-UHFFFAOYSA-N
MW127.17 g/mol
LogP-0.70
Rot. Bonds2

About 2-(3-methylimidazol-3-ium-1-yl)ethanol

2-(3-methylimidazol-3-ium-1-yl)ethanol (PubChem CID 11184839) has the molecular formula C6H11N2O+ and a molecular weight of 127.17 g/mol. Its IUPAC name is 2-(3-methylimidazol-3-ium-1-yl)ethanol.

Molecular Properties

Compound Name2-(3-methylimidazol-3-ium-1-yl)ethanol
PubChem CID11184839
Molecular FormulaC6H11N2O+
Molecular Weight127.17 g/mol
Exact Mass127.09
IUPAC Name2-(3-methylimidazol-3-ium-1-yl)ethanol
SMILESC[n+]1ccn(CCO)c1
InChIInChI=1S/C6H11N2O/c1-7-2-3-8(6-7)4-5-9/h2-3,6,9H,4-5H2,1H3/q+1
InChIKeyZGZLRWJZGFRHHQ-UHFFFAOYSA-N
XLogP-0.70
TPSA29.04 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.17
LogP ≤ 5-0.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

Zoledronic Acid
CID 68740
1-Methylimidazole
CID 1390
1,2-Dimethylimidazole
CID 15617
1-Ethyl-3-methylimidazolium ethylsulfate
CID 12095229
1-Ethyl-3-methylimidazolium chloride
CID 2734160
Imidazole-1-acetic acid
CID 656129
n-Propylimidazole
CID 118785
1-Ethyl-3-methylimidazolium iodide
CID 11075478
1,3-Dimethylimidazolium Iodide
CID 20334
1-Ethyl-1H-imidazole
CID 81540
1H-Imidazole, 1-ethenyl-2-methyl-
CID 76109
alpha-methyl-1H-imidazole-1-ethanol
CID 109233

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylimidazol-3-ium-1-yl)ethanol?
The IUPAC name of 2-(3-methylimidazol-3-ium-1-yl)ethanol (CID 11184839) is 2-(3-methylimidazol-3-ium-1-yl)ethanol.
What is the SMILES notation for 2-(3-methylimidazol-3-ium-1-yl)ethanol?
The canonical SMILES for 2-(3-methylimidazol-3-ium-1-yl)ethanol is C[n+]1ccn(CCO)c1.
What is the InChIKey of 2-(3-methylimidazol-3-ium-1-yl)ethanol?
The InChIKey is ZGZLRWJZGFRHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N2O/c1-7-2-3-8(6-7)4-5-9/h2-3,6,9H,4-5H2,1H3/q+1.
What are the key properties of 2-(3-methylimidazol-3-ium-1-yl)ethanol?
2-(3-methylimidazol-3-ium-1-yl)ethanol has a molecular weight of 127.17 g/mol, XLogP of -0.70, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylimidazol-3-ium-1-yl)ethanol is sourced from PubChem (CID 11184839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).